(1S,2R,3R,4S)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylic acid

C12H16O4 — CID 100719829

IUPAC(1S,2R,3R,4S)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESCC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)O)[C@@H]2C(=O)O
InChIInChI=1S/C12H16O4/c1-5(2)8-6-3-4-7(8)10(12(15)16)9(6)11(13)14/h6-7,9-10H,3-4H2,1-2H3,(H,13,14)(H,15,16)/t6-,7-,9-,10-/m1/s1
InChIKeyPOESARFBVDOHKT-KHUVANEUSA-N
MW224.26 g/mol
LogP1.76
Rot. Bonds2

About (1S,2R,3R,4S)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylic acid

(1S,2R,3R,4S)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylic acid (PubChem CID 100719829) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (1S,2R,3R,4S)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4S)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylic acid
PubChem CID100719829
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(1S,2R,3R,4S)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESCC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)O)[C@@H]2C(=O)O
InChIInChI=1S/C12H16O4/c1-5(2)8-6-3-4-7(8)10(12(15)16)9(6)11(13)14/h6-7,9-10H,3-4H2,1-2H3,(H,13,14)(H,15,16)/t6-,7-,9-,10-/m1/s1
InChIKeyPOESARFBVDOHKT-KHUVANEUSA-N
XLogP1.76
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The IUPAC name of (1S,2R,3R,4S)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylic acid (CID 100719829) is (1S,2R,3R,4S)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylic acid.
What is the SMILES notation for (1S,2R,3R,4S)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The canonical SMILES for (1S,2R,3R,4S)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylic acid is CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)O)[C@@H]2C(=O)O.
What is the InChIKey of (1S,2R,3R,4S)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The InChIKey is POESARFBVDOHKT-KHUVANEUSA-N. The full InChI is InChI=1S/C12H16O4/c1-5(2)8-6-3-4-7(8)10(12(15)16)9(6)11(13)14/h6-7,9-10H,3-4H2,1-2H3,(H,13,14)(H,15,16)/t6-,7-,9-,10-/m1/s1.
What are the key properties of (1S,2R,3R,4S)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
(1S,2R,3R,4S)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylic acid has a molecular weight of 224.26 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylic acid is sourced from PubChem (CID 100719829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).